2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole

C20H23NOS — CID 57155947

IUPAC2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole
SMILESCOC(Cc1ccc(CCc2cc3ccccc3[nH]2)cc1)SC
InChIInChI=1S/C20H23NOS/c1-22-20(23-2)13-16-9-7-15(8-10-16)11-12-18-14-17-5-3-4-6-19(17)21-18/h3-10,14,20-21H,11-13H2,1-2H3
InChIKeyNQUSBYFWWOONLQ-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.83
Rot. Bonds7

About 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole

2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole (PubChem CID 57155947) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole.

Molecular Properties

Compound Name2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole
PubChem CID57155947
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole
SMILESCOC(Cc1ccc(CCc2cc3ccccc3[nH]2)cc1)SC
InChIInChI=1S/C20H23NOS/c1-22-20(23-2)13-16-9-7-15(8-10-16)11-12-18-14-17-5-3-4-6-19(17)21-18/h3-10,14,20-21H,11-13H2,1-2H3
InChIKeyNQUSBYFWWOONLQ-UHFFFAOYSA-N
XLogP4.83
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenyl)ethyl]-1H-indole
CID 144993439
2-(2-pyridin-4-ylethyl)-1H-indole
CID 10421101
2-(1H-indol-2-yl)-N-methoxyethanamine
CID 154141059
2-(4-methylpentyl)-1H-indole
CID 18761636
2-(2-fluoroethyl)-1H-indole
CID 142633825
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
2-(4-fluoropentyl)-1H-indole
CID 170987599
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
2-(1H-indol-2-yl)ethanamine;hydroiodide
CID 175201769
2-(3-chloropropyl)-1H-indole
CID 13271043
4-(1H-indol-2-yl)butan-2-one
CID 10954278

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole?
The IUPAC name of 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole (CID 57155947) is 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole.
What is the SMILES notation for 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole?
The canonical SMILES for 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole is COC(Cc1ccc(CCc2cc3ccccc3[nH]2)cc1)SC.
What is the InChIKey of 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole?
The InChIKey is NQUSBYFWWOONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-22-20(23-2)13-16-9-7-15(8-10-16)11-12-18-14-17-5-3-4-6-19(17)21-18/h3-10,14,20-21H,11-13H2,1-2H3.
What are the key properties of 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole?
2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole has a molecular weight of 325.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxy-2-methylsulfanylethyl)phenyl]ethyl]-1H-indole is sourced from PubChem (CID 57155947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).